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CAS Number: 71750-80-6
SMILES : [Si](C)(C)(O[Si](OC)(OC)CCCNCCN)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)(O[S
i](OC)(OC)CCCNCCN)
CHEM : Siloxanes and Silicones, di-Me, [[[3-[(2-aminoethyl)amino]propyl]dime
thoxysilyl]oxy]-terminated
MOL FOR: C22 H62 N4 O9 Si6
MOL WT : 695.27
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 509.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-008 (Modified Grain method)
Subcooled liquid VP: 1.58E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.11E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3868
log Kow used: 4.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2327.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Silanes (alkoxy)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.20E-020 atm-m3/mole (9.32E-015 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.358E-010 atm-m3/mole (3.403E-005 Pa-m3/mole)
VP: 1.42E-010 mm Hg (source: MPBPVP)
WS: 0.387 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.04 (KowWin est)
Log Kaw used: -17.425 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0319
Biowin2 (Non-Linear Model) : 0.0813
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7605 (months )
Biowin4 (Primary Survey Model) : 3.0177 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7241
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8503
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.11E-006 Pa (1.58E-008 mm Hg)
Log Koa (Koawin est ): 21.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42
Octanol/air (Koa) model: 7.16E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 241.9729 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.530 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.499E+009 L/kg (MCI method)
Log Koc: 9.176 (MCI method)
Koc : 1069 L/kg (Kow method)
Log Koc: 3.029 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.956 (BCF = 9.035 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.7307 days (HL = 537.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.048 (BCF = 1116)
Log BAF Arnot-Gobas method (upper trophic) = 3.385 (BAF = 2427)
log Kow used: 4.04 (estimated)
Volatilization from Water:
Henry LC: 9.2E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.678E+016 hours (6.992E+014 days)
Half-Life from Model Lake : 1.831E+017 hours (7.627E+015 days)
Removal In Wastewater Treatment:
Total removal: 31.92 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 31.59 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.61e-011 1.06 1000
Water 1.07 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.33e+003 hr